Compound Detail
CHEMBL30734
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Basic Information
| ChEMBL ID | CHEMBL30734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBQBQHCSEMOJAW-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
216.2
MW (Da)
0.94
ALogP
5
HBA
3
HBD
98.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.47
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 6.47 | 6.47 | 338.8 | 1 |
| Dihydrofolate reductase CHEMBL4888 | Ki | 6.47 | 6.47 | 338.8 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.12 | 5.8667 | 750.0 | 3 |
| Dihydrofolate reductase CHEMBL2902 | Ki | 5.82 | 5.82 | 1513.6 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 338.84 | nM | 6.47 | Inhibitory activity against Escherichia coli dihydrofolate reductase | 1899453 |
| Dihydrofolate reductase | Ki | = | 338.84 | nM | 6.47 | Inhibition constant against binding of Escherichia coli dihydrofolate reductase | 3290487 |
| Dihydrofolate reductase | Ki | = | 750.0 | nM | 6.12 | Inhibition of recombinant Dihydrofolate reductase from Leishmania major. | 10543874 |
| Dihydrofolate reductase | Ki | = | 990.0 | nM | 6.0 | Inhibition of recombinant Dihydrofolate reductase from Trypanosoma cruzi. | 10543874 |
| Dihydrofolate reductase | Ki | = | 1513.56 | nM | 5.82 | Inhibitory activity against Lactobacillus casei dihydrofolate reductase | 2502631 |
| Dihydrofolate reductase | Ki | = | 3300.0 | nM | 5.48 | Inhibition of recombinant Dihydrofolate reductase from humans. | 10543874 |
| Trypanosoma brucei | IC50 | = | 78000.0 | nM | 4.11 | Inhibition of Trypanosoma brucei rhodesiense growth | 10543874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7069722 | 10.1021/jm00346a020 | Dihydrofolate reductase | 4 |
| 10543874 | 10.1021/jm981130+ | Dihydrofolate reductase | 3 |
| 7017146 | 10.1021/jm00137a012 | Dihydrofolate reductase | 2 |
| 10543874 | 10.1021/jm981130+ | Trypanosoma cruzi | 2 |
| 6809941 | 10.1021/jm00349a003 | Dihydrofolate reductase | 2 |
| 2502631 | 10.1021/jm00128a035 | Dihydrofolate reductase | 2 |
| 7086836 | 10.1021/jm00347a007 | L5178Y | 2 |
| 3934385 | 10.1021/jm00150a026 | Escherichia coli | 2 |
| 3290487 | 10.1021/jm00402a025 | Dihydrofolate reductase | 1 |
| 2502631 | 10.1021/jm00128a035 | No relevant target | 1 |
| 3276891 | 10.1021/jm00397a017 | Dihydrofolate reductase | 1 |
| 1507206 | 10.1021/jm00095a016 | Dihydrofolate reductase | 1 |
| 3882967 | 10.1021/jm00381a013 | Dihydrofolate reductase type 1 | 1 |
| 1899453 | 10.1021/jm00105a008 | Dihydrofolate reductase | 1 |
| 9379435 | 10.1021/jm970211n | Dihydrofolate reductase | 1 |
| 3701780 | 10.1021/jm00155a006 | Dihydrofolate reductase | 1 |
| 11495588 | 10.1021/jm000226c | Dihydrofolate reductase | 1 |
| 10543874 | 10.1021/jm981130+ | ADMET | 1 |
| 10543874 | 10.1021/jm981130+ | Trypanosoma brucei | 1 |
| 10543874 | 10.1021/jm981130+ | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine